3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C25H22BrN3O2S — CID 3361312

IUPAC3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1
InChIInChI=1S/C25H22BrN3O2S/c1-3-15(2)16-10-11-22-21(14-16)28-24(31-22)18-7-5-9-20(13-18)27-25(32)29-23(30)17-6-4-8-19(26)12-17/h4-15H,3H2,1-2H3,(H2,27,29,30,32)
InChIKeyFCOANMNDCPAZAQ-UHFFFAOYSA-N
MW508.44 g/mol
LogP6.90
Rot. Bonds5

About 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3361312) has the molecular formula C25H22BrN3O2S and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID3361312
Molecular FormulaC25H22BrN3O2S
Molecular Weight508.44 g/mol
Exact Mass507.06
IUPAC Name3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1
InChIInChI=1S/C25H22BrN3O2S/c1-3-15(2)16-10-11-22-21(14-16)28-24(31-22)18-7-5-9-20(13-18)27-25(32)29-23(30)17-6-4-8-19(26)12-17/h4-15H,3H2,1-2H3,(H2,27,29,30,32)
InChIKeyFCOANMNDCPAZAQ-UHFFFAOYSA-N
XLogP6.90
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 40598606
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 40598607
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]pentanamide
CID 40598288
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 98095648
(E)-3-(5-bromo-2-methoxyphenyl)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 98095649
N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 27236054
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 6123799
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 28873728

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 3361312) is 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nc2c1.
What is the InChIKey of 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is FCOANMNDCPAZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2S/c1-3-15(2)16-10-11-22-21(14-16)28-24(31-22)18-7-5-9-20(13-18)27-25(32)29-23(30)17-6-4-8-19(26)12-17/h4-15H,3H2,1-2H3,(H2,27,29,30,32).
What are the key properties of 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 508.44 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).